Virtual drug screening is a computational technique used to identify small molecules with structures most likely to bind to a drug target. Virtual screening can be roughly divided into two broad categories: structure-based virtual screening (SBVS) and ligand-based virtual screening (LBVS).
SBVS is using the scoring function related to binding energy to evaluate and classify protein-ligand binding modes, from which a series of compounds with rational binding modes and high predicted scores are selected. The screening process is restricted by combining pharmacophore modeling and molecular dynamics (MD) simulations.
Ligand-based virtual screening methods use the information present in known active ligands rather than a target protein's structure for lead identification and optimization. Ligand-based methods are the only ones chosen when no 3D structure of the target protein is available.
Fig 1 High throughput virtual screening
Each project needs to be evaluated before the corresponding analysis scheme, because the virtual drug screening is a personalized and innovative scientific research service.
ALL Chemistry Inc. has a comprehensive computer-aided drug design (CADD) platform, which enables us to offer custom virtual screening services. If you need more details on pricing and others, please contact us via email: info@all-chemistry.com
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